Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -354.755342 |
Energy at 298.15K | -354.758558 |
HF Energy | -354.046673 |
Nuclear repulsion energy | 172.272585 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3543 | 3420 | 8.36 | |||
2 | A | 1880 | 1814 | 53.81 | |||
3 | A | 1300 | 1255 | 77.24 | |||
4 | A | 1152 | 1112 | 158.83 | |||
5 | A | 844 | 814 | 115.35 | |||
6 | A | 682 | 659 | 168.90 | |||
7 | A | 573 | 553 | 7.08 | |||
8 | A | 509 | 491 | 74.78 | |||
9 | A | 377 | 364 | 77.15 | |||
10 | A | 293 | 283 | 107.60 | |||
11 | A | 235 | 227 | 4.77 | |||
12 | A | 112 | 108 | 9.67 |
A | B | C |
---|---|---|
0.34439 | 0.13238 | 0.09671 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.714 | 0.097 | 0.008 |
O2 | -0.728 | -0.875 | 0.054 |
O3 | -1.852 | 0.088 | -0.149 |
O4 | 1.715 | -0.664 | -0.022 |
O5 | 0.510 | 1.331 | 0.013 |
H6 | -2.158 | 0.282 | 0.777 |
N1 | O2 | O3 | O4 | O5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.7397 | 2.5713 | 1.2568 | 1.2514 | 2.9799 | O2 | 1.7397 | 1.4937 | 2.4531 | 2.5301 | 1.9766 | O3 | 2.5713 | 1.4937 | 3.6473 | 2.6743 | 0.9947 | O4 | 1.2568 | 2.4531 | 3.6473 | 2.3307 | 4.0664 | O5 | 1.2514 | 2.5301 | 2.6743 | 2.3307 | 2.9675 | H6 | 2.9799 | 1.9766 | 0.9947 | 4.0664 | 2.9675 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | O2 | O3 | 105.102 | O2 | N1 | O4 | 108.836 | |
O2 | N1 | O5 | 114.542 | O2 | O3 | H6 | 103.361 | |
O4 | N1 | O5 | 136.622 |